N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 772955
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)Cc1ccc(N2C(=O)NCC2)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C26H29N5O2/c1-26(2)15-22(21-17-28-31(23(21)16-26)20-6-4-3-5-7-20)29-24(32)14-18-8-10-19(11-9-18)30-13-12-27-25(30)33/h3-11,17,22H,12-16H2,1-2H3,(H,27,33)(H,29,32)
• InChIKey: GFPFJMKMBQLRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.292621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9982781
• LogD (pH = 7.4): 2.998353
• Log P: 2.998354
• 摩尔折射率: 127.8791 cm^3
• 极化性: 49.251884 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -7.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5